methyl 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzoate

C22H21N3O4 — CID 40714036

IUPACmethyl 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NNC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1
InChIInChI=1S/C22H21N3O4/c1-14-13-19(15(2)25(14)18-7-5-4-6-8-18)21(27)24-23-20(26)16-9-11-17(12-10-16)22(28)29-3/h4-13H,1-3H3,(H,23,26)(H,24,27)
InChIKeyZOWBYCPYNMTDBV-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.96
Rot. Bonds4

About methyl 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzoate

methyl 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzoate (PubChem CID 40714036) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzoate
PubChem CID40714036
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Namemethyl 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NNC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1
InChIInChI=1S/C22H21N3O4/c1-14-13-19(15(2)25(14)18-7-5-4-6-8-18)21(27)24-23-20(26)16-9-11-17(12-10-16)22(28)29-3/h4-13H,1-3H3,(H,23,26)(H,24,27)
InChIKeyZOWBYCPYNMTDBV-UHFFFAOYSA-N
XLogP2.96
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzamide
CID 27683580
N'-(3,5-dimethoxy-4-methylbenzoyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 30475355
methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 14611450
N'-(3,4-difluorobenzoyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 40673432
N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 26821238
N'-(2-ethoxybenzoyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 27683540
2,5-dimethyl-1-phenyl-N'-(3-phenylpropanoyl)pyrrole-3-carbohydrazide
CID 40714000
N'-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-6-oxo-1H-pyridazine-3-carbohydrazide
CID 2403352
2,5-dimethyl-1-phenyl-N-phenylmethoxypyrrole-3-carboxamide
CID 32577143
2,5-dimethyl-N'-(4-phenoxybutanoyl)-1-phenylpyrrole-3-carbohydrazide
CID 40713988
methyl 4-[3-(2-cyanoacetyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 2404763
methyl 4-[[(2-hydroxybenzoyl)amino]carbamoyl]benzoate
CID 27693462

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzoate (CID 40714036) is methyl 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NNC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1.
What is the InChIKey of methyl 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzoate?
The InChIKey is ZOWBYCPYNMTDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-14-13-19(15(2)25(14)18-7-5-4-6-8-18)21(27)24-23-20(26)16-9-11-17(12-10-16)22(28)29-3/h4-13H,1-3H3,(H,23,26)(H,24,27).
What are the key properties of methyl 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzoate?
methyl 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzoate has a molecular weight of 391.43 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzoate is sourced from PubChem (CID 40714036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).